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ANALYTICONDISCOVERY-ZINC08300418

 MMsINC code: MMs00041688
Type: Neutral
Formula: C23H34N4O3
SMILES:   O=C1N2C(C3CC(CN(C3)C3CCN(CC3)C(=O)C)C2)=C(NC(=O)C(C)(C)C)C=C
1
InChI:   InChI=1/C23H34N4O3/c1-15(28)25-9-7-18(8-10-25)26-12-16-11-17(14-26)21-19(24-22(30)23(2,3)4)5-6-20(29)27(21)13-16/h5-6,16-18H,7-14H2,1-4H3,(H,24,30)/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=105.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.55 g/mol  logS: -2.59041  SlogP: 1.7213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170828  Sterimol/B1: 3.44377  Sterimol/B2: 4.65143  Sterimol/B3: 5.30823
  Sterimol/B4: 7.83881  Sterimol/L: 17.0091 
 
 Surface and Volume Properties
  Accessible surface: 668.253  Positive charged surface: 467.64  Negative charged surface: 200.614  Volume: 411.375
  Hydrophobic surface: 518.968  Hydrophilic surface: 149.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00041689
ANALYTICONDISCOVERY-ZINC08300418